Crystallography Open Database

Information card for entry 4327616

Preview

Coordinates	4327616.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H99 Fe4 N Na2 O23
Calculated formula	C55 H99 Fe4 N Na2 O23
SMILES	[Fe]12345[O]=C(C(C)(C)C)O[Fe]678([O]39[Fe]3%10%11([O]6%12[Fe]6([O]=C(O3)C(C)(C)C)(OC(=[O]%11)C(C)(C)C)([O]=C(O7)C(C)(C)C)[O]=C([O]6[Na]3%12([O]=C([O]%10[Na]9([O]=C([O]38)C(C)(C)C)([O]5C(=[O]4)C(C)(C)C)[O]=C(C)C)C(C)(C)C)[N]#CC)C(C)(C)C)[O]=C(O1)C(C)(C)C)(OC(=[O]2)C(C)(C)C)
Title of publication	Synthesis, Characterization, and Reactivity of Ferrous and Ferric Oxo/Peroxo Pivalate Complexes in Relation to Gif-Type Oxygenation of Substrates
Authors of publication	Remle Çelenligil-Çetin; Richard J. Staples; Pericles Stavropoulos
Journal of publication	Inorganic Chemistry
Year of publication	2000
Journal volume	39
Pages of publication	5838 - 5846
a	19.43 ± 0.001 Å
b	19.062 ± 0.003 Å
c	19.859 ± 0.004 Å
α	90°
β	91.06 ± 0.01°
γ	90°
Cell volume	7354 ± 1.9 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0802
Residual factor for significantly intense reflections	0.043
Weighted residual factors for significantly intense reflections	0.1188
Weighted residual factors for all reflections included in the refinement	0.1553
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179379 (current)	2016-03-23	cif/4/32/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/32/76.	4327616.cif
120105	2014-07-12	Adding DOIs to range 4/32 structures.	4327616.cif
61448	2012-07-04	cif/ Adding structures of 4327616 via cif-deposit CGI script.	4327616.cif